./iterations/neb0_image08_iter14_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:56:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.372 0.581 0.411- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.367 0.469 0.557- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.460 0.507 0.393- 37 1.10 38 1.10 39 1.11 8 1.86
4 0.621 0.612 0.351- 52 1.09 53 1.10 12 1.85 13 1.85
5 0.587 0.517 0.504- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.632 0.717 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.348 0.554 0.522- 17 1.65 18 1.66 2 1.87 1 1.87
8 0.433 0.590 0.407- 20 1.67 19 1.69 1 1.86 3 1.86
9 0.243 0.557 0.556- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.201 0.470 0.698- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.224 0.411 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.580 0.549 0.389- 22 1.64 21 1.67 4 1.85 5 1.86
13 0.614 0.700 0.388- 24 1.66 23 1.69 4 1.85 6 1.87
14 0.570 0.425 0.249- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.638 0.321 0.317- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.361 0.611 0.598- 33 0.98 7 1.65
18 0.293 0.552 0.515- 9 1.63 7 1.66
19 0.446 0.627 0.505- 40 0.97 8 1.69
20 0.445 0.643 0.325- 41 0.97 8 1.67
21 0.533 0.594 0.383- 54 0.97 12 1.67
22 0.577 0.485 0.322- 12 1.64 14 1.64
23 0.559 0.716 0.377- 61 0.97 13 1.69
24 0.641 0.750 0.318- 62 0.97 13 1.66
25 0.223 0.479 0.590- 9 1.75 10 1.76 11 1.76
26 0.218 0.432 0.405- 49 1.02 48 1.02 11 1.72
27 0.150 0.510 0.718- 50 1.02 51 1.02 10 1.73
28 0.583 0.346 0.292- 14 1.73 16 1.76 15 1.76
29 0.679 0.367 0.266- 69 1.02 70 1.02 16 1.72
30 0.515 0.247 0.229- 71 1.02 72 1.02 15 1.72
31 0.362 0.545 0.359- 1 1.10
32 0.356 0.629 0.394- 1 1.11
33 0.391 0.629 0.588- 17 0.98
34 0.359 0.430 0.507- 2 1.10
35 0.351 0.455 0.620- 2 1.10
36 0.404 0.468 0.567- 2 1.10
37 0.496 0.515 0.390- 3 1.10
38 0.453 0.484 0.327- 3 1.10
39 0.456 0.472 0.450- 3 1.11
40 0.477 0.641 0.513- 19 0.97
41 0.477 0.645 0.309- 20 0.97
42 0.241 0.601 0.636- 9 1.49
43 0.214 0.585 0.485- 9 1.49
44 0.194 0.397 0.712- 10 1.49
45 0.232 0.500 0.764- 10 1.49
46 0.267 0.375 0.521- 11 1.49
47 0.186 0.366 0.542- 11 1.49
48 0.245 0.447 0.369- 26 1.02
49 0.190 0.456 0.383- 26 1.02
50 0.150 0.559 0.733- 27 1.02
51 0.122 0.496 0.684- 27 1.02
52 0.653 0.594 0.370- 4 1.09
53 0.619 0.613 0.278- 4 1.10
54 0.532 0.643 0.379- 21 0.97
55 0.619 0.491 0.507- 5 1.10
56 0.561 0.482 0.524- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.626 0.770 0.524- 6 1.10
59 0.667 0.706 0.515- 6 1.10
60 0.613 0.687 0.553- 6 1.10
61 0.548 0.761 0.374- 23 0.97
62 0.659 0.785 0.343- 24 0.97
63 0.523 0.423 0.220- 14 1.50
64 0.600 0.441 0.172- 14 1.49
65 0.559 0.239 0.377- 15 1.49
66 0.503 0.328 0.359- 15 1.49
67 0.647 0.327 0.415- 16 1.49
68 0.641 0.250 0.289- 16 1.49
69 0.692 0.408 0.297- 29 1.02
70 0.682 0.370 0.199- 29 1.02
71 0.493 0.270 0.188- 30 1.02
72 0.533 0.212 0.195- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.371533360 0.580910540 0.411346140
0.367184400 0.468959880 0.556653790
0.459730430 0.506645030 0.392668830
0.620594960 0.612275830 0.351431750
0.587414570 0.517242070 0.504355740
0.631702360 0.717435810 0.505480720
0.348410480 0.554230150 0.521830060
0.433120820 0.589831500 0.406882680
0.243019890 0.556999410 0.556097310
0.200789480 0.470499340 0.697926990
0.223794800 0.411097380 0.515268650
0.579674460 0.549436430 0.389300610
0.613776380 0.700169110 0.388306970
0.570495200 0.424600790 0.249247190
0.539348600 0.290097030 0.315636290
0.637564350 0.321097740 0.317377600
0.361415290 0.610883220 0.597859800
0.293274000 0.552347940 0.515007250
0.445957180 0.626610200 0.505076810
0.445372730 0.643478260 0.325158050
0.532896130 0.594022150 0.383367750
0.576934520 0.485194640 0.321818850
0.558738880 0.715795030 0.376754920
0.641307180 0.749738730 0.318406470
0.223212620 0.478788780 0.590392360
0.217696930 0.432355610 0.404830790
0.150323550 0.509563560 0.718004850
0.582968810 0.346457300 0.292169180
0.678639670 0.367276440 0.266222870
0.515458690 0.247008130 0.228768340
0.361641110 0.545100250 0.359070860
0.355914770 0.629283840 0.394263660
0.391268580 0.629273510 0.588261150
0.358563680 0.430402050 0.507352890
0.351484590 0.455146390 0.620330080
0.403514380 0.467708240 0.566500830
0.495850340 0.514777210 0.389702500
0.452857080 0.484294010 0.326903150
0.455780280 0.471900670 0.449661570
0.476756150 0.640546990 0.512601490
0.476846010 0.644840190 0.309368680
0.241188040 0.601132960 0.636435120
0.214020830 0.585064590 0.484558250
0.194072270 0.397436230 0.712123430
0.232328640 0.499728990 0.763865150
0.267067780 0.374588970 0.521137370
0.186198890 0.366490000 0.541871560
0.244715110 0.446983460 0.368803110
0.189703670 0.455746430 0.382689680
0.149567010 0.559215460 0.732983380
0.122287940 0.495809960 0.684388730
0.653384520 0.593842550 0.370184080
0.618543260 0.612607480 0.278051690
0.532211200 0.642623790 0.379058680
0.619330650 0.490732420 0.507099860
0.561006030 0.481949450 0.524161810
0.588094770 0.557963920 0.553618730
0.626472160 0.770195030 0.523637270
0.667297840 0.705998580 0.514786670
0.612765060 0.686850080 0.553232050
0.548271570 0.761493490 0.373764030
0.659255870 0.785458850 0.343436360
0.522794700 0.422601910 0.220374890
0.599712060 0.440607330 0.171730660
0.559358130 0.239391480 0.376818720
0.502558360 0.328223070 0.358953570
0.646852800 0.327168980 0.414932130
0.641375510 0.249654550 0.289265590
0.691897930 0.408067500 0.296559150
0.681587420 0.370229620 0.198851250
0.493273730 0.270234670 0.187754140
0.532900890 0.211523090 0.194758010
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.37153336 0.58091054 0.41134614
0.36718440 0.46895988 0.55665379
0.45973043 0.50664503 0.39266883
0.62059496 0.61227583 0.35143175
0.58741457 0.51724207 0.50435574
0.63170236 0.71743581 0.50548072
0.34841048 0.55423015 0.52183006
0.43312082 0.58983150 0.40688268
0.24301989 0.55699941 0.55609731
0.20078948 0.47049934 0.69792699
0.22379480 0.41109738 0.51526865
0.57967446 0.54943643 0.38930061
0.61377638 0.70016911 0.38830697
0.57049520 0.42460079 0.24924719
0.53934860 0.29009703 0.31563629
0.63756435 0.32109774 0.31737760
0.36141529 0.61088322 0.59785980
0.29327400 0.55234794 0.51500725
0.44595718 0.62661020 0.50507681
0.44537273 0.64347826 0.32515805
0.53289613 0.59402215 0.38336775
0.57693452 0.48519464 0.32181885
0.55873888 0.71579503 0.37675492
0.64130718 0.74973873 0.31840647
0.22321262 0.47878878 0.59039236
0.21769693 0.43235561 0.40483079
0.15032355 0.50956356 0.71800485
0.58296881 0.34645730 0.29216918
0.67863967 0.36727644 0.26622287
0.51545869 0.24700813 0.22876834
0.36164111 0.54510025 0.35907086
0.35591477 0.62928384 0.39426366
0.39126858 0.62927351 0.58826115
0.35856368 0.43040205 0.50735289
0.35148459 0.45514639 0.62033008
0.40351438 0.46770824 0.56650083
0.49585034 0.51477721 0.38970250
0.45285708 0.48429401 0.32690315
0.45578028 0.47190067 0.44966157
0.47675615 0.64054699 0.51260149
0.47684601 0.64484019 0.30936868
0.24118804 0.60113296 0.63643512
0.21402083 0.58506459 0.48455825
0.19407227 0.39743623 0.71212343
0.23232864 0.49972899 0.76386515
0.26706778 0.37458897 0.52113737
0.18619889 0.36649000 0.54187156
0.24471511 0.44698346 0.36880311
0.18970367 0.45574643 0.38268968
0.14956701 0.55921546 0.73298338
0.12228794 0.49580996 0.68438873
0.65338452 0.59384255 0.37018408
0.61854326 0.61260748 0.27805169
0.53221120 0.64262379 0.37905868
0.61933065 0.49073242 0.50709986
0.56100603 0.48194945 0.52416181
0.58809477 0.55796392 0.55361873
0.62647216 0.77019503 0.52363727
0.66729784 0.70599858 0.51478667
0.61276506 0.68685008 0.55323205
0.54827157 0.76149349 0.37376403
0.65925587 0.78545885 0.34343636
0.52279470 0.42260191 0.22037489
0.59971206 0.44060733 0.17173066
0.55935813 0.23939148 0.37681872
0.50255836 0.32822307 0.35895357
0.64685280 0.32716898 0.41493213
0.64137551 0.24965455 0.28926559
0.69189793 0.40806750 0.29655915
0.68158742 0.37022962 0.19885125
0.49327373 0.27023467 0.18775414
0.53290089 0.21152309 0.19475801
position of ions in cartesian coordinates (Angst):
11.14600080 11.61821080 6.17019210
11.01553200 9.37919760 8.34980685
13.79191290 10.13290060 5.89003245
18.61784880 12.24551660 5.27147625
17.62243710 10.34484140 7.56533610
18.95107080 14.34871620 7.58221080
10.45231440 11.08460300 7.82745090
12.99362460 11.79663000 6.10324020
7.29059670 11.13998820 8.34145965
6.02368440 9.40998680 10.46890485
6.71384400 8.22194760 7.72902975
17.39023380 10.98872860 5.83950915
18.41329140 14.00338220 5.82460455
17.11485600 8.49201580 3.73870785
16.18045800 5.80194060 4.73454435
19.12693050 6.42195480 4.76066400
10.84245870 12.21766440 8.96789700
8.79822000 11.04695880 7.72510875
13.37871540 12.53220400 7.57615215
13.36118190 12.86956520 4.87737075
15.98688390 11.88044300 5.75051625
17.30803560 9.70389280 4.82728275
16.76216640 14.31590060 5.65132380
19.23921540 14.99477460 4.77609705
6.69637860 9.57577560 8.85588540
6.53090790 8.64711220 6.07246185
4.50970650 10.19127120 10.77007275
17.48906430 6.92914600 4.38253770
20.35919010 7.34552880 3.99334305
15.46376070 4.94016260 3.43152510
10.84923330 10.90200500 5.38606290
10.67744310 12.58567680 5.91395490
11.73805740 12.58547020 8.82391725
10.75691040 8.60804100 7.61029335
10.54453770 9.10292780 9.30495120
12.10543140 9.35416480 8.49751245
14.87551020 10.29554420 5.84553750
13.58571240 9.68588020 4.90354725
13.67340840 9.43801340 6.74492355
14.30268450 12.81093980 7.68902235
14.30538030 12.89680380 4.64053020
7.23564120 12.02265920 9.54652680
6.42062490 11.70129180 7.26837375
5.82216810 7.94872460 10.68185145
6.96985920 9.99457980 11.45797725
8.01203340 7.49177940 7.81706055
5.58596670 7.32980000 8.12807340
7.34145330 8.93966920 5.53204665
5.69111010 9.11492860 5.74034520
4.48701030 11.18430920 10.99475070
3.66863820 9.91619920 10.26583095
19.60153560 11.87685100 5.55276120
18.55629780 12.25214960 4.17077535
15.96633600 12.85247580 5.68588020
18.57991950 9.81464840 7.60649790
16.83018090 9.63898900 7.86242715
17.64284310 11.15927840 8.30428095
18.79416480 15.40390060 7.85455905
20.01893520 14.11997160 7.72180005
18.38295180 13.73700160 8.29848075
16.44814710 15.22986980 5.60646045
19.77767610 15.70917700 5.15154540
15.68384100 8.45203820 3.30562335
17.99136180 8.81214660 2.57595990
16.78074390 4.78782960 5.65228080
15.07675080 6.56446140 5.38430355
19.40558400 6.54337960 6.22398195
19.24126530 4.99309100 4.33898385
20.75693790 8.16135000 4.44838725
20.44762260 7.40459240 2.98276875
14.79821190 5.40469340 2.81631210
15.98702670 4.23046180 2.92137015
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 4253 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1632305E+04 (-0.4228137E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22198.85174643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60780110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01659011
eigenvalues EBANDS = -925.20123703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1632.30452870 eV
energy without entropy = 1632.28793859 energy(sigma->0) = 1632.29899866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1325980E+04 (-0.1246325E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22198.85174643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60780110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00578311
eigenvalues EBANDS = -2251.17028752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.32467121 eV
energy without entropy = 306.31888810 energy(sigma->0) = 306.32274351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6606588E+03 (-0.6561009E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22198.85174643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60780110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02524199
eigenvalues EBANDS = -2911.84852402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.33410641 eV
energy without entropy = -354.35934840 energy(sigma->0) = -354.34252040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7843952E+02 (-0.7814196E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22198.85174643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60780110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03360780
eigenvalues EBANDS = -2990.29640632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.77362290 eV
energy without entropy = -432.80723070 energy(sigma->0) = -432.78482550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1789673E+01 (-0.1786305E+01)
number of electron 184.0000073 magnetization
augmentation part 8.3026707 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42638E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22198.85174643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60780110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03395962
eigenvalues EBANDS = -2992.08643155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.56329631 eV
energy without entropy = -434.59725593 energy(sigma->0) = -434.57461619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4601920E+02 (-0.1481519E+02)
number of electron 184.0000064 magnetization
augmentation part 6.4276986 magnetization
Broyden mixing:
rms(total) = 0.20788E+01 rms(broyden)= 0.20781E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22624.34412886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.83266278
PAW double counting = 10141.60704426 -9996.14351267
entropy T*S EENTRO = 0.04317598
eigenvalues EBANDS = -2540.66421368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.54409782 eV
energy without entropy = -388.58727380 energy(sigma->0) = -388.55848982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3525877E+01 (-0.1267496E+01)
number of electron 184.0000064 magnetization
augmentation part 6.1275650 magnetization
Broyden mixing:
rms(total) = 0.10380E+01 rms(broyden)= 0.10377E+01
rms(prec ) = 0.10635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
1.2906 1.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22766.88280971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09037955
PAW double counting = 15089.87441458 -14945.18153928
entropy T*S EENTRO = 0.05052586
eigenvalues EBANDS = -2402.09406668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.01822132 eV
energy without entropy = -385.06874718 energy(sigma->0) = -385.03506327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1410443E+01 (-0.3234811E+00)
number of electron 184.0000064 magnetization
augmentation part 6.2233140 magnetization
Broyden mixing:
rms(total) = 0.43069E+00 rms(broyden)= 0.43062E+00
rms(prec ) = 0.44955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.2544 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22838.01543885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.01129666
PAW double counting = 17301.49218846 -17157.01733985
entropy T*S EENTRO = 0.01749893
eigenvalues EBANDS = -2333.22085840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60777868 eV
energy without entropy = -383.62527761 energy(sigma->0) = -383.61361166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5765802E+00 (-0.6899574E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1939484 magnetization
Broyden mixing:
rms(total) = 0.98703E-01 rms(broyden)= 0.98628E-01
rms(prec ) = 0.11895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
2.2841 1.0089 1.0089 1.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22919.50947925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12912973
PAW double counting = 18974.25341471 -18830.08711904
entropy T*S EENTRO = 0.02461839
eigenvalues EBANDS = -2254.96663738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03119847 eV
energy without entropy = -383.05581686 energy(sigma->0) = -383.03940460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6124306E-01 (-0.1495174E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1824603 magnetization
Broyden mixing:
rms(total) = 0.74295E-01 rms(broyden)= 0.74227E-01
rms(prec ) = 0.90611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
2.2673 1.3185 0.9933 0.9933 0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22941.73999375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73120542
PAW double counting = 19064.56222038 -18920.35688966
entropy T*S EENTRO = 0.02614376
eigenvalues EBANDS = -2233.31751591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96995541 eV
energy without entropy = -382.99609916 energy(sigma->0) = -382.97866999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2055709E-01 (-0.5806141E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1809467 magnetization
Broyden mixing:
rms(total) = 0.54797E-01 rms(broyden)= 0.54728E-01
rms(prec ) = 0.71121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.0780 2.0780 1.1273 1.1273 0.8556 0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22952.90232407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92614429
PAW double counting = 19063.08848610 -18918.83797319
entropy T*S EENTRO = 0.02628429
eigenvalues EBANDS = -2222.37489011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94939832 eV
energy without entropy = -382.97568261 energy(sigma->0) = -382.95815975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2770746E-01 (-0.2823123E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1826672 magnetization
Broyden mixing:
rms(total) = 0.28701E-01 rms(broyden)= 0.28644E-01
rms(prec ) = 0.43754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
2.4725 2.4725 1.0642 1.0642 0.9610 0.9610 0.5187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22972.56107984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24453234
PAW double counting = 19041.11563903 -18896.79771439
entropy T*S EENTRO = 0.02458274
eigenvalues EBANDS = -2203.07252510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92169086 eV
energy without entropy = -382.94627359 energy(sigma->0) = -382.92988510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1052402E-01 (-0.1590181E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1786220 magnetization
Broyden mixing:
rms(total) = 0.18910E-01 rms(broyden)= 0.18896E-01
rms(prec ) = 0.30059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
2.9435 2.5716 1.0729 1.0729 1.0960 1.0960 0.9179 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -22989.97412570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55098007
PAW double counting = 19036.73716127 -18892.39145056
entropy T*S EENTRO = 0.02538023
eigenvalues EBANDS = -2185.98398652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91116684 eV
energy without entropy = -382.93654707 energy(sigma->0) = -382.91962692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4269073E-02 (-0.1306114E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1746912 magnetization
Broyden mixing:
rms(total) = 0.13520E-01 rms(broyden)= 0.13512E-01
rms(prec ) = 0.20457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
3.3227 2.5033 1.3335 1.3335 0.9699 0.9699 0.9339 0.9339 0.5125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23004.93289102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73895322
PAW double counting = 19010.54549827 -18866.18195853
entropy T*S EENTRO = 0.02534466
eigenvalues EBANDS = -2171.23525688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91543591 eV
energy without entropy = -382.94078057 energy(sigma->0) = -382.92388413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9495303E-02 (-0.5760550E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1746545 magnetization
Broyden mixing:
rms(total) = 0.11312E-01 rms(broyden)= 0.11304E-01
rms(prec ) = 0.15761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
3.7188 2.4305 1.5870 1.2147 1.2147 1.0991 1.0991 0.9006 0.8562 0.5098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23012.69496120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79621731
PAW double counting = 18994.51223357 -18850.14147156
entropy T*S EENTRO = 0.02561306
eigenvalues EBANDS = -2163.54743676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92493122 eV
energy without entropy = -382.95054428 energy(sigma->0) = -382.93346890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1156542E-01 (-0.2858223E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1753160 magnetization
Broyden mixing:
rms(total) = 0.60116E-02 rms(broyden)= 0.60061E-02
rms(prec ) = 0.91823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
4.9563 2.4552 2.4552 1.0701 1.0701 1.0884 1.0884 1.0815 0.8856 0.8856
0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23019.66093780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84105834
PAW double counting = 18990.64437917 -18846.26896507
entropy T*S EENTRO = 0.02549164
eigenvalues EBANDS = -2156.64239729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93649664 eV
energy without entropy = -382.96198828 energy(sigma->0) = -382.94499385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9427415E-02 (-0.1651329E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1752104 magnetization
Broyden mixing:
rms(total) = 0.53209E-02 rms(broyden)= 0.53184E-02
rms(prec ) = 0.66870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6338
5.4917 2.6408 2.3764 1.1614 1.1614 1.2703 1.0864 1.0864 0.9947 0.9947
0.8324 0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23024.91189677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85870710
PAW double counting = 18983.60854627 -18839.23078398
entropy T*S EENTRO = 0.02558997
eigenvalues EBANDS = -2151.42096101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94592405 eV
energy without entropy = -382.97151402 energy(sigma->0) = -382.95445404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7336938E-02 (-0.1473881E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1747586 magnetization
Broyden mixing:
rms(total) = 0.41930E-02 rms(broyden)= 0.41879E-02
rms(prec ) = 0.50592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
5.9135 2.7856 2.3359 1.3761 1.2351 1.2351 1.0501 1.0501 0.9786 0.9786
0.8224 0.8224 0.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23026.54912314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85570084
PAW double counting = 18985.77394967 -18841.39558469
entropy T*S EENTRO = 0.02554103
eigenvalues EBANDS = -2149.78861905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95326099 eV
energy without entropy = -382.97880202 energy(sigma->0) = -382.96177467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4897986E-02 (-0.2572196E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1744631 magnetization
Broyden mixing:
rms(total) = 0.27323E-02 rms(broyden)= 0.27313E-02
rms(prec ) = 0.33878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
6.7399 3.1571 2.3734 1.9910 1.0550 1.0550 1.2290 1.2290 1.0084 1.0084
0.5091 0.8841 0.8841 0.7854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23027.34154826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85099651
PAW double counting = 18989.40401324 -18845.02557279
entropy T*S EENTRO = 0.02559798
eigenvalues EBANDS = -2148.99652001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95815897 eV
energy without entropy = -382.98375695 energy(sigma->0) = -382.96669163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4232391E-02 (-0.3003192E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1744572 magnetization
Broyden mixing:
rms(total) = 0.14423E-02 rms(broyden)= 0.14410E-02
rms(prec ) = 0.19149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
7.4924 3.7124 2.3788 2.3788 1.0241 1.0241 1.1896 1.1896 1.0623 1.0623
0.9857 0.9857 0.8503 0.8503 0.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23027.97967741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84575949
PAW double counting = 18993.71491713 -18849.33605983
entropy T*S EENTRO = 0.02558794
eigenvalues EBANDS = -2148.35779304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96239137 eV
energy without entropy = -382.98797931 energy(sigma->0) = -382.97092068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2793821E-02 (-0.1763097E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1746164 magnetization
Broyden mixing:
rms(total) = 0.87285E-03 rms(broyden)= 0.87218E-03
rms(prec ) = 0.11457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
7.7157 3.8893 2.4281 2.4281 1.0357 1.0357 1.3086 1.3086 1.2056 1.0131
1.0131 0.5091 0.9008 0.9008 0.8412 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23028.10652846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83760985
PAW double counting = 18995.01228336 -18850.63286285
entropy T*S EENTRO = 0.02554931
eigenvalues EBANDS = -2148.22611076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96518519 eV
energy without entropy = -382.99073450 energy(sigma->0) = -382.97370162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8680619E-03 (-0.3374587E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1745379 magnetization
Broyden mixing:
rms(total) = 0.68558E-03 rms(broyden)= 0.68525E-03
rms(prec ) = 0.88207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
8.0450 4.4441 2.6131 2.6131 1.7695 1.0038 1.0038 1.3332 1.0727 1.0727
1.0736 1.0736 0.5091 0.9862 0.8905 0.8905 0.8221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23028.16213291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83738448
PAW double counting = 18994.38286946 -18850.00347624
entropy T*S EENTRO = 0.02554928
eigenvalues EBANDS = -2148.17112167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96605325 eV
energy without entropy = -382.99160253 energy(sigma->0) = -382.97456967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9082245E-03 (-0.4779099E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1744806 magnetization
Broyden mixing:
rms(total) = 0.35878E-03 rms(broyden)= 0.35855E-03
rms(prec ) = 0.47187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
8.2043 4.9469 2.6694 2.6694 2.0750 1.0187 1.0187 1.2042 1.2042 1.0348
1.0348 0.5091 1.0250 1.0250 0.9579 0.9579 0.8366 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23028.14768225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83570242
PAW double counting = 18993.61597345 -18849.23669688
entropy T*S EENTRO = 0.02554653
eigenvalues EBANDS = -2148.18467911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96696147 eV
energy without entropy = -382.99250800 energy(sigma->0) = -382.97547698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2351402E-03 (-0.1061787E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1744316 magnetization
Broyden mixing:
rms(total) = 0.35276E-03 rms(broyden)= 0.35260E-03
rms(prec ) = 0.41696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8356
8.3346 5.1420 2.8039 2.6352 1.9865 1.3511 1.3511 1.0017 1.0017 1.0822
1.0822 1.0817 1.0817 0.5091 0.9943 0.8482 0.8482 0.9124 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23028.18048200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83635700
PAW double counting = 18993.59185551 -18849.21272031
entropy T*S EENTRO = 0.02554282
eigenvalues EBANDS = -2148.15262400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96719661 eV
energy without entropy = -382.99273943 energy(sigma->0) = -382.97571089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1252816E-03 (-0.4259456E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1744561 magnetization
Broyden mixing:
rms(total) = 0.23005E-03 rms(broyden)= 0.22998E-03
rms(prec ) = 0.28015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
8.4200 5.6057 3.0705 2.4811 1.9861 1.6930 1.0112 1.0112 1.1319 1.1319
1.2958 1.1621 1.1621 1.0774 1.0774 0.5091 0.8719 0.8719 0.8472 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23028.17636366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83607428
PAW double counting = 18993.36215751 -18848.98290224
entropy T*S EENTRO = 0.02553908
eigenvalues EBANDS = -2148.15670122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96732190 eV
energy without entropy = -382.99286097 energy(sigma->0) = -382.97583492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1065429E-03 (-0.4546323E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1744763 magnetization
Broyden mixing:
rms(total) = 0.13847E-03 rms(broyden)= 0.13829E-03
rms(prec ) = 0.16887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8940
8.5328 5.8971 3.3715 2.4804 2.4804 1.7394 1.3335 1.3335 1.0128 1.0128
1.0882 1.0882 1.1717 1.1717 0.5091 1.0653 1.0653 0.8693 0.8693 0.8405
0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23028.17669333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83607296
PAW double counting = 18993.22824141 -18848.84898738
entropy T*S EENTRO = 0.02553378
eigenvalues EBANDS = -2148.15647024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96742844 eV
energy without entropy = -382.99296222 energy(sigma->0) = -382.97593970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5097569E-04 (-0.2111297E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1744692 magnetization
Broyden mixing:
rms(total) = 0.79807E-04 rms(broyden)= 0.79775E-04
rms(prec ) = 0.98365E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9364
8.7347 6.3138 3.9642 2.5529 2.5529 1.9269 1.4199 1.4199 1.0140 1.0140
0.5091 1.0859 1.0859 1.2366 1.2366 1.0881 1.0881 0.8661 0.8661 0.8993
0.8993 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23028.18312728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83622954
PAW double counting = 18993.16241431 -18848.78324182
entropy T*S EENTRO = 0.02553322
eigenvalues EBANDS = -2148.15016175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96747941 eV
energy without entropy = -382.99301263 energy(sigma->0) = -382.97599049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2430498E-04 (-0.1460258E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1744655 magnetization
Broyden mixing:
rms(total) = 0.61324E-04 rms(broyden)= 0.61257E-04
rms(prec ) = 0.70727E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9255
8.8108 6.5266 4.1254 2.6200 2.6200 2.0427 1.3573 1.3573 1.0150 1.0150
1.2513 1.2513 1.0750 1.0750 1.1381 1.1381 0.5091 0.9703 0.9703 0.8740
0.8740 0.8350 0.8350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23028.18693145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83631739
PAW double counting = 18993.22813836 -18848.84895241
entropy T*S EENTRO = 0.02553403
eigenvalues EBANDS = -2148.14648401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96750372 eV
energy without entropy = -382.99303775 energy(sigma->0) = -382.97601506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7339084E-05 (-0.4116328E-07)
number of electron 184.0000063 magnetization
augmentation part 6.1744655 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16685.88316877
-Hartree energ DENC = -23028.18372406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83621355
PAW double counting = 18993.27047619 -18848.89125882
entropy T*S EENTRO = 0.02553305
eigenvalues EBANDS = -2148.14962534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96751106 eV
energy without entropy = -382.99304411 energy(sigma->0) = -382.97602208
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.0661 2 -57.1598 3 -57.1075 4 -58.0310 5 -58.0200
6 -58.4272 7 -92.7927 8 -92.8989 9 -92.9489 10 -92.7440
11 -92.7089 12 -93.6521 13 -94.0560 14 -93.5632 15 -93.2023
16 -93.3051 17 -79.1449 18 -79.5480 19 -79.8697 20 -79.5945
21 -79.8301 22 -80.3274 23 -81.0768 24 -80.6639 25 -71.8430
26 -72.0738 27 -72.2289 28 -72.3599 29 -72.8145 30 -72.6257
31 -41.2040 32 -41.0917 33 -43.2480 34 -40.9813 35 -40.9436
36 -41.0122 37 -40.9150 38 -41.0550 39 -41.0203 40 -44.2278
41 -43.9641 42 -39.7331 43 -39.6421 44 -39.7903 45 -39.7807
46 -39.6906 47 -39.7334 48 -42.7997 49 -42.8244 50 -42.9242
51 -42.9424 52 -42.2949 53 -42.1840 54 -44.0739 55 -41.8754
56 -41.7572 57 -41.8623 58 -42.2398 59 -42.2069 60 -42.1957
61 -45.3674 62 -45.0697 63 -40.2851 64 -40.2612 65 -40.2548
66 -40.2078 67 -40.2355 68 -40.2317 69 -43.5482 70 -43.5061
71 -43.2986 72 -43.3167
E-fermi : -5.0755 XC(G=0): -1.0250 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6051 2.00000
2 -24.9670 2.00000
3 -24.5947 2.00000
4 -24.3879 2.00000
5 -24.0936 2.00000
6 -23.8792 2.00000
7 -23.7901 2.00000
8 -23.3457 2.00000
9 -20.9836 2.00000
10 -20.7474 2.00000
11 -20.3984 2.00000
12 -20.2267 2.00000
13 -19.9920 2.00000
14 -19.4073 2.00000
15 -17.7687 2.00000
16 -17.2819 2.00000
17 -16.9017 2.00000
18 -16.7111 2.00000
19 -16.2010 2.00000
20 -15.8706 2.00000
21 -14.4114 2.00000
22 -13.9361 2.00000
23 -13.3634 2.00000
24 -13.2637 2.00000
25 -13.1516 2.00000
26 -12.8526 2.00000
27 -12.7113 2.00000
28 -12.6649 2.00000
29 -12.3498 2.00000
30 -12.0560 2.00000
31 -11.9512 2.00000
32 -11.7697 2.00000
33 -11.7247 2.00000
34 -11.4096 2.00000
35 -11.3123 2.00000
36 -11.2166 2.00000
37 -11.0575 2.00000
38 -10.7458 2.00000
39 -10.5196 2.00000
40 -10.2889 2.00000
41 -10.2877 2.00000
42 -10.1700 2.00000
43 -10.0223 2.00000
44 -9.9686 2.00000
45 -9.8363 2.00000
46 -9.7268 2.00000
47 -9.7088 2.00000
48 -9.6025 2.00000
49 -9.5276 2.00000
50 -9.4655 2.00000
51 -9.2999 2.00000
52 -9.2775 2.00000
53 -9.1497 2.00000
54 -9.0336 2.00000
55 -8.9671 2.00000
56 -8.9325 2.00000
57 -8.8693 2.00000
58 -8.8193 2.00000
59 -8.6348 2.00000
60 -8.5516 2.00000
61 -8.5265 2.00000
62 -8.4310 2.00000
63 -8.4166 2.00000
64 -8.3727 2.00000
65 -8.2973 2.00000
66 -8.1349 2.00000
67 -7.9508 2.00000
68 -7.9012 2.00000
69 -7.7380 2.00000
70 -7.6762 2.00000
71 -7.6264 2.00000
72 -7.5741 2.00000
73 -7.3815 2.00000
74 -7.3286 2.00000
75 -7.2917 2.00000
76 -7.2617 2.00000
77 -7.1156 2.00000
78 -7.0632 2.00000
79 -6.8795 2.00000
80 -6.8362 2.00000
81 -6.6247 2.00000
82 -6.4922 2.00000
83 -6.4788 2.00000
84 -6.4517 2.00000
85 -6.4027 2.00000
86 -6.2546 2.00000
87 -5.9704 2.00000
88 -5.9404 2.00000
89 -5.7401 2.00003
90 -5.6371 2.00053
91 -5.2942 2.06461
92 -5.2200 1.93484
93 -1.1667 -0.00000
94 -0.7301 -0.00000
95 -0.4693 -0.00000
96 -0.4463 -0.00000
97 -0.2721 -0.00000
98 -0.2296 -0.00000
99 -0.0735 -0.00000
100 0.0176 -0.00000
101 0.0511 -0.00000
102 0.0593 -0.00000
103 0.1315 -0.00000
104 0.2367 -0.00000
105 0.3000 0.00000
106 0.3252 0.00000
107 0.3874 0.00000
108 0.4602 0.00000
109 0.4928 0.00000
110 0.5323 0.00000
111 0.5606 0.00000
112 0.6174 0.00000
113 0.6386 0.00000
114 0.6950 0.00000
115 0.7134 0.00000
116 0.7379 0.00000
117 0.7669 0.00000
118 0.8186 0.00000
119 0.8396 0.00000
120 0.8670 0.00000
121 0.8838 0.00000
122 0.9100 0.00000
123 0.9588 0.00000
124 0.9643 0.00000
125 0.9808 0.00000
126 1.0253 0.00000
127 1.0430 0.00000
128 1.0706 0.00000
129 1.0970 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.149 13.494 0.000 -0.003 -0.002 -0.002 0.009 0.005
13.494 17.942 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.000 0.001 -4.289 -0.002 0.001 8.393 0.004 -0.002
-0.003 -0.004 -0.002 -4.285 -0.002 0.004 8.384 0.003
-0.002 -0.002 0.001 -0.002 -4.283 -0.002 0.003 8.381
-0.002 -0.002 8.393 0.004 -0.002 -18.556 -0.008 0.005
0.009 0.012 0.004 8.384 0.003 -0.008 -18.540 -0.007
0.005 0.007 -0.002 0.003 8.381 0.005 -0.007 -18.533
total augmentation occupancy for first ion, spin component: 1
7.305 -3.102 0.050 -0.171 -0.100 0.007 -0.026 -0.016
-3.102 1.343 -0.037 0.137 0.082 -0.004 0.015 0.009
0.050 -0.037 1.592 -0.001 -0.001 0.139 0.005 -0.003
-0.171 0.137 -0.001 1.595 -0.008 0.005 0.129 0.003
-0.100 0.082 -0.001 -0.008 1.610 -0.003 0.003 0.126
0.007 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.016 0.009 -0.003 0.003 0.126 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4433.64053 6116.03454 6136.19579 1456.63572 995.27093 -2203.05580
Hartree 6191.89036 8158.81124 8677.47755 1204.26576 824.37263 -2023.23629
E(xc) -723.49760 -724.23561 -725.55863 0.70615 0.39132 -0.19414
Local -12561.71833-16250.51672-16848.45163 -2638.10401 -1792.28821 4231.47563
n-local -67.75670 -61.86653 -66.74345 0.84575 0.37627 0.37977
augment 8.48578 9.66488 13.58472 -1.21253 -1.10627 -0.13458
Kinetic 2700.68871 2729.31643 2788.99405 -20.01815 -26.98414 -5.43008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5045043 -10.0290329 -11.7388599 3.1186964 0.0325377 -0.1954892
in kB -0.9799102 -1.7853655 -2.0897484 0.5551894 0.0057924 -0.0348009
external PRESSURE = -1.6183414 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+03 -.374E+02 0.113E+03 -.122E+03 0.369E+02 -.110E+03 -.184E+01 0.594E+00 -.291E+01 0.263E-04 0.192E-05 0.794E-06
0.621E+01 0.153E+03 -.797E+02 -.735E+01 -.151E+03 0.788E+02 0.117E+01 -.287E+01 0.924E+00 0.534E-04 -.179E-04 0.327E-04
0.574E+02 0.138E+03 0.308E+02 -.585E+02 -.136E+03 -.302E+02 0.184E+01 -.272E+01 -.506E+00 -.680E-04 0.158E-04 -.470E-05
-.204E+03 -.171E+02 0.595E+02 0.201E+03 0.175E+02 -.574E+02 0.321E+01 -.456E+00 -.223E+01 -.690E-04 -.606E-06 -.228E-04
-.112E+03 0.664E+02 -.180E+03 0.111E+03 -.656E+02 0.177E+03 0.105E+01 -.832E+00 0.243E+01 0.167E-05 -.163E-04 0.273E-04
-.136E+03 -.990E+02 -.141E+03 0.135E+03 0.983E+02 0.138E+03 0.893E+00 0.599E+00 0.261E+01 -.524E-04 -.979E-04 -.117E-04
0.408E+02 0.243E+02 -.302E+01 -.371E+02 -.254E+02 0.274E+01 -.392E+01 0.102E+01 0.211E+00 0.477E-04 0.908E-06 0.207E-04
0.790E+02 0.826E+01 0.483E+02 -.809E+02 -.117E+02 -.492E+02 0.160E+01 0.358E+01 0.108E+01 -.168E-04 -.108E-04 -.325E-04
0.178E+03 -.140E+03 -.234E+02 -.180E+03 0.142E+03 0.243E+02 0.198E+01 -.223E+01 -.762E+00 0.496E-04 0.540E-04 -.259E-04
0.642E+02 0.703E+02 -.138E+03 -.638E+02 -.712E+02 0.140E+03 -.429E+00 0.932E+00 -.224E+01 0.713E-04 0.526E-04 -.512E-04
0.929E+02 0.178E+03 0.845E+00 -.928E+02 -.180E+03 -.188E+01 -.811E-01 0.210E+01 0.103E+01 0.519E-04 0.838E-04 0.276E-04
-.147E+03 0.221E+02 -.468E+02 0.148E+03 -.187E+02 0.496E+02 -.275E+01 -.277E+01 -.295E+01 -.239E-05 0.724E-05 -.392E-04
-.144E+03 -.808E+02 -.320E+02 0.147E+03 0.793E+02 0.343E+02 -.274E+01 0.165E+01 -.230E+01 -.390E-04 -.105E-03 -.417E-04
-.102E+02 0.473E+02 0.189E+03 0.903E+01 -.487E+02 -.192E+03 0.113E+01 0.135E+01 0.353E+01 -.173E-04 -.469E-05 -.462E-04
0.386E+02 0.136E+03 -.698E+02 -.403E+02 -.137E+03 0.715E+02 0.174E+01 0.120E+01 -.158E+01 0.341E-04 0.593E-04 0.929E-04
-.143E+03 0.157E+03 -.507E+02 0.144E+03 -.159E+03 0.517E+02 -.170E+01 0.104E+01 -.978E+00 -.120E-03 -.131E-04 0.504E-04
0.950E+02 -.206E+03 -.281E+03 -.122E+03 0.214E+03 0.308E+03 0.268E+02 -.734E+01 -.266E+02 0.225E-04 -.347E-04 0.591E-04
0.176E+03 -.674E+02 0.649E+02 -.176E+03 0.653E+02 -.792E+02 0.707E+00 0.211E+01 0.143E+02 0.266E-04 0.451E-04 0.423E-04
0.107E+02 -.187E+03 -.236E+03 -.406E+02 0.188E+03 0.255E+03 0.299E+02 -.175E+01 -.187E+02 -.438E-04 -.563E-04 0.337E-04
0.149E+03 -.243E+03 0.267E+03 -.180E+03 0.262E+03 -.280E+03 0.316E+02 -.186E+02 0.127E+02 -.235E-04 -.355E-04 -.138E-03
0.228E+02 -.401E+02 0.223E+02 -.463E+02 0.196E+02 -.212E+02 0.232E+02 0.197E+02 -.957E+00 0.472E-04 0.618E-05 -.115E-03
-.124E+03 0.819E+02 0.101E+03 0.126E+03 -.836E+02 -.994E+02 -.177E+01 0.189E+01 -.118E+01 -.403E-04 0.741E-04 -.693E-04
0.540E+02 -.272E+03 0.371E+02 -.671E+02 0.243E+03 -.389E+02 0.133E+02 0.292E+02 0.185E+01 0.275E-04 -.201E-03 -.112E-03
-.237E+03 -.215E+03 0.192E+03 0.230E+03 0.204E+03 -.228E+03 0.623E+01 0.112E+02 0.358E+02 -.171E-03 -.263E-03 -.105E-03
0.135E+03 0.508E+02 -.536E+02 -.135E+03 -.516E+02 0.539E+02 -.436E+00 0.919E+00 -.309E+00 0.507E-04 0.656E-04 -.827E-04
0.149E+03 0.102E+03 0.161E+03 -.150E+03 -.117E+03 -.160E+03 0.130E+01 0.148E+02 -.147E+01 0.415E-04 0.196E-03 0.113E-03
0.197E+03 -.210E+02 -.108E+03 -.193E+03 0.121E+02 0.119E+03 -.412E+01 0.900E+01 -.112E+02 0.146E-03 0.436E-04 -.193E-03
-.620E+02 0.136E+03 0.325E+02 0.621E+02 -.137E+03 -.330E+02 -.145E+00 0.859E+00 0.513E+00 -.158E-04 -.192E-04 -.507E-05
-.254E+03 0.633E+02 0.567E+02 0.257E+03 -.747E+02 -.516E+02 -.327E+01 0.114E+02 -.514E+01 -.123E-03 0.514E-05 0.276E-04
0.764E+02 0.176E+03 0.777E+02 -.821E+02 -.180E+03 -.648E+02 0.568E+01 0.448E+01 -.131E+02 0.163E-04 0.464E-04 -.659E-04
0.431E+02 0.352E+02 0.709E+02 -.446E+02 -.386E+02 -.747E+02 0.145E+01 0.339E+01 0.377E+01 0.117E-04 -.149E-05 -.123E-04
0.550E+02 -.723E+02 0.391E+02 -.572E+02 0.769E+02 -.403E+02 0.224E+01 -.460E+01 0.126E+01 0.739E-05 -.310E-05 -.136E-05
-.582E+02 -.648E+02 -.357E+02 0.656E+02 0.680E+02 0.346E+02 -.738E+01 -.316E+01 0.103E+01 0.434E-05 -.114E-04 0.726E-05
0.167E+02 0.757E+02 0.278E+02 -.180E+02 -.796E+02 -.314E+02 0.126E+01 0.382E+01 0.359E+01 0.240E-04 -.115E-04 0.544E-05
0.208E+02 0.451E+02 -.709E+02 -.231E+02 -.464E+02 0.756E+02 0.229E+01 0.138E+01 -.468E+01 0.262E-04 -.803E-05 0.190E-04
-.480E+02 0.371E+02 -.347E+02 0.533E+02 -.373E+02 0.354E+02 -.530E+01 0.157E+00 -.755E+00 0.225E-04 -.172E-04 0.241E-04
-.256E+02 0.299E+02 0.207E+01 0.306E+02 -.290E+02 -.229E+01 -.541E+01 -.901E+00 0.272E+00 -.919E-05 0.342E-05 -.432E-05
0.278E+02 0.478E+02 0.670E+02 -.291E+02 -.502E+02 -.716E+02 0.852E+00 0.213E+01 0.480E+01 -.175E-04 0.439E-05 -.198E-04
0.835E+01 0.666E+02 -.442E+02 -.928E+01 -.698E+02 0.478E+02 0.424E+00 0.328E+01 -.407E+01 -.854E-05 -.112E-04 0.147E-04
-.781E+02 -.548E+02 -.524E+02 0.858E+02 0.571E+02 0.536E+02 -.778E+01 -.243E+01 -.113E+01 -.315E-05 -.647E-05 0.135E-04
-.577E+02 -.385E+02 0.664E+02 0.654E+02 0.387E+02 -.687E+02 -.786E+01 -.347E+00 0.217E+01 -.627E-05 -.109E-04 -.277E-04
0.273E+02 -.498E+02 -.383E+02 -.274E+02 0.517E+02 0.407E+02 0.670E-01 -.185E+01 -.246E+01 0.120E-04 -.253E-05 -.115E-04
0.551E+02 -.404E+02 0.318E+02 -.569E+02 0.416E+02 -.341E+02 0.180E+01 -.116E+01 0.223E+01 0.917E-05 -.202E-05 0.529E-05
0.235E+02 0.526E+02 -.278E+02 -.240E+02 -.557E+02 0.283E+02 0.425E+00 0.303E+01 -.483E+00 0.348E-04 0.171E-04 -.196E-04
-.610E+01 -.663E+01 -.516E+02 0.809E+01 0.784E+01 0.537E+02 -.199E+01 -.121E+01 -.208E+01 0.315E-04 0.909E-05 -.142E-04
-.108E+02 0.554E+02 -.223E+01 0.135E+02 -.569E+02 0.242E+01 -.267E+01 0.152E+01 -.192E+00 0.253E-04 0.172E-04 0.153E-04
0.490E+02 0.504E+02 -.473E+01 -.513E+02 -.522E+02 0.554E+01 0.231E+01 0.187E+01 -.802E+00 0.289E-04 0.456E-04 0.716E-05
-.294E+02 -.310E+01 0.686E+02 0.351E+02 0.508E+01 -.725E+02 -.574E+01 -.197E+01 0.386E+01 0.204E-04 0.323E-04 0.124E-04
0.894E+02 -.226E+02 0.491E+02 -.953E+02 0.258E+02 -.515E+02 0.596E+01 -.322E+01 0.239E+01 0.101E-04 0.346E-04 0.224E-04
0.343E+02 -.795E+02 -.321E+02 -.345E+02 0.864E+02 0.337E+02 0.162E+00 -.696E+01 -.169E+01 0.262E-04 -.437E-05 -.360E-04
0.939E+02 0.172E+02 0.232E+02 -.998E+02 -.191E+02 -.266E+02 0.594E+01 0.199E+01 0.346E+01 0.310E-04 0.228E-04 -.280E-04
-.102E+03 0.166E+02 -.740E+01 0.107E+03 -.184E+02 0.874E+01 -.494E+01 0.192E+01 -.141E+01 -.124E-04 -.186E-05 0.393E-05
-.385E+02 -.769E+01 0.853E+02 0.384E+02 0.770E+01 -.907E+02 0.264E+00 -.123E-01 0.532E+01 -.224E-04 0.277E-05 -.299E-04
0.124E+02 -.870E+02 0.108E+02 -.121E+02 0.954E+02 -.113E+02 0.421E+00 -.800E+01 0.506E+00 -.931E-06 -.429E-05 -.222E-04
-.789E+02 0.400E+02 -.391E+02 0.838E+02 -.429E+02 0.396E+02 -.474E+01 0.267E+01 -.237E+00 0.194E-04 -.184E-04 0.204E-04
0.175E+02 0.537E+02 -.567E+02 -.213E+02 -.572E+02 0.581E+02 0.387E+01 0.347E+01 -.150E+01 -.214E-04 -.311E-04 0.346E-04
-.261E+02 -.275E+02 -.786E+02 0.262E+02 0.315E+02 0.823E+02 -.750E-01 -.393E+01 -.367E+01 -.209E-05 0.275E-05 0.315E-04
-.173E+02 -.777E+02 -.416E+02 0.166E+02 0.829E+02 0.430E+02 0.756E+00 -.513E+01 -.141E+01 -.197E-04 0.317E-06 0.145E-04
-.885E+02 -.621E+01 -.335E+02 0.937E+02 0.509E+01 0.342E+02 -.522E+01 0.111E+01 -.746E+00 0.104E-04 -.314E-04 0.875E-05
-.213E+01 0.609E+01 -.720E+02 -.645E+00 -.907E+01 0.756E+02 0.277E+01 0.297E+01 -.356E+01 -.184E-04 -.283E-04 0.202E-04
0.367E+02 -.128E+03 0.922E+01 -.396E+02 0.136E+03 -.968E+01 0.294E+01 -.787E+01 0.444E+00 -.135E-04 -.960E-05 -.105E-04
-.839E+02 -.968E+02 -.175E+02 0.885E+02 0.103E+03 0.205E+02 -.468E+01 -.616E+01 -.296E+01 -.105E-04 -.214E-04 -.500E-05
0.364E+02 0.111E+02 0.458E+02 -.393E+02 -.111E+02 -.467E+02 0.295E+01 0.400E-01 0.904E+00 -.465E-05 0.122E-04 -.216E-04
-.318E+02 -.370E+01 0.644E+02 0.336E+02 0.437E+01 -.669E+02 -.181E+01 -.668E+00 0.242E+01 -.145E-04 0.155E-04 -.211E-04
-.121E+02 0.536E+02 -.350E+02 0.133E+02 -.557E+02 0.369E+02 -.117E+01 0.211E+01 -.191E+01 -.412E-05 0.166E-04 0.346E-04
0.360E+02 0.182E+02 -.235E+02 -.383E+02 -.167E+02 0.248E+02 0.232E+01 -.157E+01 -.138E+01 -.390E-05 -.791E-05 0.250E-04
-.374E+02 0.245E+02 -.495E+02 0.380E+02 -.243E+02 0.524E+02 -.569E+00 -.218E+00 -.301E+01 -.117E-04 -.838E-05 0.273E-04
-.323E+02 0.597E+02 0.873E+01 0.325E+02 -.626E+02 -.957E+01 -.272E+00 0.294E+01 0.844E+00 -.248E-04 0.227E-04 0.111E-04
-.758E+02 -.477E+02 -.250E+02 0.788E+02 0.535E+02 0.283E+02 -.291E+01 -.576E+01 -.328E+01 0.154E-07 0.246E-04 0.227E-04
-.476E+02 0.634E+01 0.876E+02 0.483E+02 -.597E+01 -.948E+02 -.687E+00 -.366E+00 0.720E+01 -.194E-04 0.879E-05 -.376E-04
0.605E+02 -.496E+01 0.607E+02 -.653E+02 0.816E+01 -.650E+02 0.477E+01 -.322E+01 0.428E+01 -.188E-04 0.264E-04 -.341E-04
-.305E+02 0.774E+02 0.505E+02 0.341E+02 -.824E+02 -.540E+02 -.362E+01 0.506E+01 0.354E+01 0.200E-04 -.124E-04 -.386E-04
-----------------------------------------------------------------------------------------------
-.102E+03 -.543E+02 0.724E+01 0.426E-13 0.341E-12 -.355E-13 0.102E+03 0.542E+02 -.722E+01 0.200E-04 -.651E-04 -.628E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.14600 11.61821 6.17019 -0.144391 0.116663 -0.015146
11.01553 9.37920 8.34981 0.033187 0.010818 0.030081
13.79191 10.13290 5.89003 0.810996 -0.351994 0.082947
18.61785 12.24552 5.27148 0.272255 -0.004272 -0.060659
17.62244 10.34484 7.56534 0.033032 -0.021811 0.017967
18.95107 14.34872 7.58221 0.007223 -0.022229 -0.002137
10.45231 11.08460 7.82745 -0.227016 -0.074846 -0.071447
12.99362 11.79663 6.10324 -0.306892 0.163600 0.117916
7.29060 11.13999 8.34146 -0.175251 -0.146049 0.089482
6.02368 9.40999 10.46890 -0.032620 0.056783 -0.095920
6.71384 8.22195 7.72903 -0.026527 0.086542 -0.004210
17.39023 10.98873 5.83951 -0.913155 0.634759 -0.091290
18.41329 14.00338 5.82460 0.076230 0.168005 0.015694
17.11486 8.49202 3.73871 -0.055491 -0.024146 -0.077662
16.18046 5.80194 4.73454 -0.005051 0.057424 0.114189
19.12693 6.42195 4.76066 0.005672 -0.025075 0.019020
10.84246 12.21766 8.96790 0.016564 0.050825 0.067063
8.79822 11.04696 7.72511 0.236857 0.014227 -0.043675
13.37872 12.53220 7.57615 0.041857 -0.157059 0.007886
13.36118 12.86957 4.87737 0.059507 -0.127391 -0.038151
15.98688 11.88044 5.75052 -0.325672 -0.828082 0.134658
17.30804 9.70389 4.82728 0.091262 0.164367 0.124263
16.76217 14.31590 5.65132 0.200635 0.180131 -0.000009
19.23922 14.99477 4.77610 0.004485 0.048258 0.024967
6.69638 9.57578 8.85589 0.028891 0.056974 -0.006168
6.53091 8.64711 6.07246 0.027938 -0.036384 -0.000431
4.50971 10.19127 10.77007 0.000533 0.010568 0.026261
17.48906 6.92915 4.38254 0.015774 0.010770 0.004960
20.35919 7.34553 3.99334 -0.029076 0.004405 -0.000281
15.46376 4.94016 3.43153 -0.005517 -0.036834 -0.131465
10.84923 10.90200 5.38606 -0.021154 -0.017111 0.001946
10.67744 12.58568 5.91395 0.003927 -0.028471 0.022979
11.73806 12.58547 8.82392 0.021317 0.010178 -0.009684
10.75691 8.60804 7.61029 -0.021500 -0.016603 -0.032815
10.54454 9.10293 9.30495 -0.019924 0.003243 0.012104
12.10543 9.35416 8.49751 0.000860 0.000819 0.013433
14.87551 10.29554 5.84554 -0.345517 -0.028266 0.054784
13.58571 9.68588 4.90355 -0.465068 -0.230665 0.272312
13.67341 9.43801 6.74492 -0.500353 0.019165 -0.437006
14.30268 12.81094 7.68902 -0.029934 -0.096715 -0.012627
14.30538 12.89680 4.64053 -0.184704 -0.145597 -0.119730
7.23564 12.02266 9.54653 0.009453 0.018854 -0.001865
6.42062 11.70129 7.26837 0.007409 0.014188 -0.007146
5.82217 7.94872 10.68185 0.008126 -0.011904 0.009512
6.96986 9.99458 11.45798 0.012168 0.005570 0.021882
8.01203 7.49178 7.81706 0.011673 -0.016775 -0.010485
5.58597 7.32980 8.12807 -0.003697 -0.006836 0.003127
7.34145 8.93967 5.53205 -0.015816 0.004958 0.014576
5.69111 9.11493 5.74035 0.007615 0.006946 0.005408
4.48701 11.18431 10.99475 0.005816 -0.040131 -0.017464
3.66864 9.91620 10.26583 0.041122 0.012724 0.015945
19.60154 11.87685 5.55276 0.676054 0.077761 -0.064625
18.55630 12.25215 4.17078 0.111476 -0.004956 -0.068667
15.96634 12.85248 5.68588 0.724183 0.388422 0.010777
18.57992 9.81465 7.60650 0.166680 -0.150006 0.178266
16.83018 9.63899 7.86243 0.037710 0.056031 -0.104486
17.64284 11.15928 8.30428 0.029709 0.007555 -0.005692
18.79416 15.40390 7.85456 -0.006753 0.008479 -0.001108
20.01894 14.11997 7.72180 -0.003041 0.000473 0.001705
18.38295 13.73700 8.29848 -0.007542 -0.002925 0.013467
16.44815 15.22987 5.60646 0.007827 0.163804 -0.019313
19.77768 15.70918 5.15155 -0.032089 -0.027287 -0.023724
15.68384 8.45204 3.30562 0.045258 0.009883 0.027477
17.99136 8.81215 2.57596 0.001608 -0.003141 0.000658
16.78074 4.78783 5.65228 -0.007541 0.004669 -0.008884
15.07675 6.56446 5.38430 0.015624 -0.012658 -0.017944
19.40558 6.54338 6.22398 -0.005787 0.008202 -0.011638
19.24127 4.99309 4.33898 0.000566 0.016109 -0.001585
20.75694 8.16135 4.44839 0.020385 0.008349 0.000296
20.44762 7.40459 2.98277 0.004306 0.005310 -0.008069
14.79821 5.40469 2.81631 0.008706 -0.020734 0.031214
15.98703 4.23046 2.92137 -0.025395 0.030142 0.033983
-----------------------------------------------------------------------------------
total drift: 0.010525 -0.044882 0.023972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9675110580 eV
energy without entropy= -382.9930441124 energy(sigma->0) = -382.97602208
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.497 0.013 2.182
2 0.673 1.505 0.017 2.195
3 0.673 1.510 0.017 2.201
4 0.674 1.514 0.014 2.202
5 0.672 1.510 0.017 2.200
6 0.671 1.505 0.017 2.194
7 0.667 0.957 0.332 1.956
8 0.673 0.957 0.312 1.943
9 0.673 0.966 0.276 1.915
10 0.678 0.980 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.665 0.967 0.345 1.976
13 0.672 0.957 0.314 1.943
14 0.672 0.964 0.277 1.913
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.943 0.010 4.197
20 1.247 2.937 0.011 4.195
21 1.238 2.982 0.009 4.230
22 1.230 2.989 0.004 4.223
23 1.240 2.962 0.010 4.211
24 1.245 2.944 0.010 4.200
25 0.975 2.187 0.006 3.169
26 0.961 2.241 0.014 3.216
27 0.964 2.231 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.960 2.243 0.014 3.216
30 0.964 2.235 0.014 3.213
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.155 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.163 0.002 0.000 0.165
53 0.158 0.002 0.000 0.160
54 0.148 0.007 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.160 0.002 0.000 0.162
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.86 3.04 91.99
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 308.058
User time (sec): 302.976
System time (sec): 5.082
Elapsed time (sec): 308.143
Maximum memory used (kb): 2871236.
Average memory used (kb): N/A
Minor page faults: 245219
Major page faults: 0
Voluntary context switches: 3423